# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T11:29:13+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section B') AND volume = 69 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"2021874","10.0901","0.0002","20.3099","0.0005","22.312","0.0004","65.5992","0.0019","88.3686","0.0015","89.7419","0.0017","4162.14","0.16","175","","175","","","","","","","","","7","P -1","-P 1","2","","","","- C40 H26 F10 N6 O6 S2 Zn -","- C40 H26 F10 N6 O6 S2 Zn -","- C160 H104 F40 N24 O24 S8 Zn4 -","4","2","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","43","","10.1107/S2052519212050439","","","0.71073","MoKα","","0.0696","0.0528","","0.0658","0.0544","0.0544","","","","","","1.0552","","","","has coordinates","246063","2020-10-21","18:00:00",""
"2021875","10.2008","0.0006","10.279","0.0007","21.6355","0.0014","93.942","0.005","91.113","0.005","90.349","0.005","2262.7","0.3","173","","173","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 Cl4 F6 N6 O6 S2 Zn -","- C40 H26 Cl4 F6 N6 O6 S2 Zn -","- C80 H52 Cl8 F12 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","43","","10.1107/S2052519212050439","","","0.71073","MoKα","","0.1703","0.1104","","0.1043","0.0974","0.0974","","","","","","0.9796","","","","has coordinates","246063","2020-10-21","18:00:00",""
"2021876","10.2631","0.0006","10.4481","0.0008","22.1315","0.0017","83.959","0.006","88.508","0.005","89.483","0.005","2359.1","0.3","175","","175","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 Br4 F6 N6 O6 S2 Zn -","- C40 H26 Br4 F6 N6 O6 S2 Zn -","- C80 H52 Br8 F12 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","43","","10.1107/S2052519212050439","","","0.71073","MoKα","","0.1905","0.0919","","0.1402","0.0928","0.0928","","","","","","1.12","","","","has coordinates","246063","2020-10-21","18:00:00",""
"2021877","13.3328","0.0009","14.3957","0.0009","14.6008","0.0009","95.972","0.005","110.04","0.006","99.907","0.005","2552.9","0.3","175","","175","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 F6 I4 N6 O6 S2 Zn -","- C40 H26 F6 I4 N6 O6 S2 Zn -","- C80 H52 F12 I8 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","43","","10.1107/S2052519212050439","","","0.71073","MoKα","","0.2384","0.0964","","0.1667","0.0828","0.0828","","","","","","1.0049","","","","has coordinates","246063","2020-10-21","18:00:00",""
"2021878","26.573","0.002","4.8587","0.0002","8.8165","0.0004","90","","90","","90","","1138.3","0.11","293","2","293","2","11800000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.0727","0.0469","","","0.1091","0.1168","","","","","","1.079","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021879","26.5733","0.0018","4.7178","0.0002","8.6406","0.0002","90","","90","","90","","1083.25","0.09","293","2","293","2","21000000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.0865","0.045","","","0.0945","0.1033","","","","","","0.973","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021880","26.605","0.002","4.6688","0.0002","8.5711","0.0003","90","","90","","90","","1064.65","0.1","293","2","293","2","25000000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.0869","0.0504","","","0.1169","0.1252","","","","","","0.994","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021881","26.6068","0.0019","4.6576","0.0002","8.5556","0.0002","90","","90","","90","","1060.24","0.09","293","2","293","2","26300000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.084","0.0464","","","0.0955","0.104","","","","","","0.994","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021882","25.602","0.003","4.634","0.0002","8.8525","0.0004","99.109","0.004","90","","90","","1037.01","0.14","293","2","293","2","29100000","","","","","","","6","P 21 1 1","P 2xa","4","chlorpropamide, α^II^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","2","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.1121","0.0681","","","0.1365","0.1444","","","","","","0.997","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021883","25.522","0.006","4.6023","0.0007","8.8298","0.0015","99.477","0.014","90","","90","","1023","0.3","293","2","293","2","33300000","","","","","","","6","P 21 1 1","P 2xa","4","chlorpropamide, α^II^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","2","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.1068","0.06","","","0.1326","0.1423","","","","","","0.995","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2105309","9.3166","0.0006","15.4676","0.0008","12.6132","0.0006","90","","119.016","0.004","90","","1589.49","0.16","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(acetylacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) hexafluorophosphate","","- C13 H19 F6 O2 P Pd -","- C13 H19 F6 O2 P Pd -","- C52 H76 F24 O8 P4 Pd4 -","4","1","EB5019","Hill, Tania N.; Roodt, Andreas; Steyl, Gideon","Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters","Acta Crystallographica Section B","2013","69","1","36","42","10.1107/S0108768112046733","","","0.71073","MoKα","","0.0467","0.0332","","","0.0741","0.0806","","","","","","1.049","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105310","26.2908","0.0011","7.1684","0.0003","7.7782","0.0003","90","","90","","90","","1465.9","0.1","100","2","100","2","","","","","","","","6","P c a 21","P 2c -2ac","29","","(acetylacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) tetrafluoroborate","","- C13 H19 B F4 O2 Pd -","- C13 H19 B F4 O2 Pd -","- C52 H76 B4 F16 O8 Pd4 -","4","1","EB5019","Hill, Tania N.; Roodt, Andreas; Steyl, Gideon","Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters","Acta Crystallographica Section B","2013","69","1","36","42","10.1107/S0108768112046733","","","0.71073","MoKα","","0.0238","0.0221","","","0.0603","0.0618","","","","","","0.927","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105311","9.9691","0.0002","17.0294","0.0003","13.6427","0.0003","90","","124.439","0.001","90","","1910.15","0.07","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","(thenoyltrifluoroacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) hexafluorophosphate","","- C16 H16 F9 O2 P Pd S -","- C16 H16 F9 O2 P Pd S -","- C64 H64 F36 O8 P4 Pd4 S4 -","4","1","EB5019","Hill, Tania N.; Roodt, Andreas; Steyl, Gideon","Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters","Acta Crystallographica Section B","2013","69","1","36","42","10.1107/S0108768112046733","","","0.71073","MoKα","","0.033","0.0247","","","0.059","0.0611","","","","","","1.009","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105312","10.0528","0.0003","16.6333","0.0006","13.16","0.0003","90","","125.684","0.002","90","","1787.35","0.1","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","(thenoyltrifluoroacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) tetrafluoroborate","","- C16 H16 B F7 O2 Pd S -","- C16 H16 B F7 O2 Pd S -","- C64 H64 B4 F28 O8 Pd4 S4 -","4","1","EB5019","Hill, Tania N.; Roodt, Andreas; Steyl, Gideon","Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters","Acta Crystallographica Section B","2013","69","1","36","42","10.1107/S0108768112046733","","","0.71073","MoKα","","0.0324","0.0269","","","0.0676","0.0707","","","","","","1.091","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105313","8.5885","0.0002","10.6304","0.0002","19.4093","0.0004","90","","93.415","0.001","90","","1768.91","0.06","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(hexafluoroacetylacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) hexafluorophosphate","","- C13 H13 F12 O2 P Pd -","- C13 H13 F12 O2 P Pd -","- C52 H52 F48 O8 P4 Pd4 -","4","1","EB5019","Hill, Tania N.; Roodt, Andreas; Steyl, Gideon","Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters","Acta Crystallographica Section B","2013","69","1","36","42","10.1107/S0108768112046733","","","0.71073","MoKα","","0.0288","0.025","","","0.0601","0.0623","","","","","","1.074","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105314","10.0901","0.0002","20.3099","0.0005","22.312","0.0004","65.5992","0.0019","88.3686","0.0015","89.7419","0.0017","4162.14","0.16","175","","175","","","","","","","","","7","P -1","-P 1","2","","","","- C40 H26 F10 N6 O6 S2 Zn -","- C40 H26 F10 N6 O6 S2 Zn -","- C160 H104 F40 N24 O24 S8 Zn4 -","4","2","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes","Acta Crystallographica Section B","2013","69","1","43","54","10.1107/S0108768112050434","","","0.71073","MoKα","","0.0696","0.0528","","0.0658","0.0544","0.0544","","","","","","1.0552","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105315","10.2008","0.0006","10.279","0.0007","21.6355","0.0014","93.942","0.005","91.113","0.005","90.349","0.005","2262.7","0.3","173","","173","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 Cl4 F6 N6 O6 S2 Zn -","- C40 H26 Cl4 F6 N6 O6 S2 Zn -","- C80 H52 Cl8 F12 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes","Acta Crystallographica Section B","2013","69","1","43","54","10.1107/S0108768112050434","","","0.71073","MoKα","","0.1703","0.1104","","0.1043","0.0974","0.0974","","","","","","0.9796","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105316","10.2631","0.0006","10.4481","0.0008","22.1315","0.0017","83.959","0.006","88.508","0.005","89.483","0.005","2359.1","0.3","175","","175","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 Br4 F6 N6 O6 S2 Zn -","- C40 H26 Br4 F6 N6 O6 S2 Zn -","- C80 H52 Br8 F12 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes","Acta Crystallographica Section B","2013","69","1","43","54","10.1107/S0108768112050434","","","0.71073","MoKα","","0.1905","0.0919","","0.1402","0.0928","0.0928","","","","","","1.12","","","","has coordinates,has Fobs","209451","2020-10-21","18:00:00",""
"2105317","13.3328","0.0009","14.3957","0.0009","14.6008","0.0009","95.972","0.005","110.04","0.006","99.907","0.005","2552.9","0.3","175","","175","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 F6 I4 N6 O6 S2 Zn -","- C40 H26 F6 I4 N6 O6 S2 Zn -","- C80 H52 F12 I8 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes","Acta Crystallographica Section B","2013","69","1","43","54","10.1107/S0108768112050434","","","0.71073","MoKα","","0.2384","0.0964","","0.1667","0.0828","0.0828","","","","","","1.0049","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105318","10.687","0.0001","22.4852","0.0002","22.6756","0.0002","90","","101.721","0.001","90","","5335.31","0.09","294","2","294","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","(EsIO)4","","","- C60 H40 N8 O16 -","- C60 H40 N8 O16 -","- C240 H160 N32 O64 -","4","1","GP5057","Mocilac, Pavle; Gallagher, John F.","Entry point into new trimeric and tetrameric imide-based macrocyclic esters derived from isophthaloyl dichloride and methyl 6-aminonicotinate","Acta Crystallographica Section B","2013","69","1","62","69","10.1107/S0108768112047416","","","1.54184","CuKα","","0.053","0.0411","","","0.1086","0.1195","","","","","","1.025","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105319","16.3411","0.0013","16.5747","0.0004","17.4806","0.0016","87.273","0.005","83.35","0.007","89.825","0.004","4697.4","0.6","294","2","294","2","","","","","","","","4","P -1","-P 1","2","(EsIO)3","","","- C45 H30 N6 O12 -","- C45 H30 N6 O12 -","- C180 H120 N24 O48 -","4","2","GP5057","Mocilac, Pavle; Gallagher, John F.","Entry point into new trimeric and tetrameric imide-based macrocyclic esters derived from isophthaloyl dichloride and methyl 6-aminonicotinate","Acta Crystallographica Section B","2013","69","1","62","69","10.1107/S0108768112047416","","","1.54184","CuKα","","0.1851","0.1214","","","0.3073","0.3517","","","","","","0.914","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105320","26.573","0.002","4.8587","0.0002","8.8165","0.0004","90","","90","","90","","1138.3","0.11","293","2","293","2","11800000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B","2013","69","1","77","85","10.1107/S0108768112051142","","","0.71073","MoKα","","0.0727","0.0469","","","0.1091","0.1168","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105321","26.5733","0.0018","4.7178","0.0002","8.6406","0.0002","90","","90","","90","","1083.25","0.09","293","2","293","2","21000000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B","2013","69","1","77","85","10.1107/S0108768112051142","","","0.71073","MoKα","","0.0865","0.045","","","0.0945","0.1033","","","","","","0.973","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105322","26.605","0.002","4.6688","0.0002","8.5711","0.0003","90","","90","","90","","1064.65","0.1","293","2","293","2","25000000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B","2013","69","1","77","85","10.1107/S0108768112051142","","","0.71073","MoKα","","0.0869","0.0504","","","0.1169","0.1252","","","","","","0.994","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105323","26.6068","0.0019","4.6576","0.0002","8.5556","0.0002","90","","90","","90","","1060.24","0.09","293","2","293","2","26300000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B","2013","69","1","77","85","10.1107/S0108768112051142","","","0.71073","MoKα","","0.084","0.0464","","","0.0955","0.104","","","","","","0.994","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105324","25.602","0.003","4.634","0.0002","8.8525","0.0004","99.109","0.004","90","","90","","1037.01","0.14","293","2","293","2","29100000","","","","","","","6","P 21 1 1","P 2xa","4","chlorpropamide, α^II^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","2","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B","2013","69","1","77","85","10.1107/S0108768112051142","","","0.71073","MoKα","","0.1121","0.0681","","","0.1365","0.1444","","","","","","0.997","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105325","25.522","0.006","4.6023","0.0007","8.8298","0.0015","99.477","0.014","90","","90","","1023","0.3","293","2","293","2","33300000","","","","","","","6","P 21 1 1","P 2xa","4","chlorpropamide, α^II^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","2","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B","2013","69","1","77","85","10.1107/S0108768112051142","","","0.71073","MoKα","","0.1068","0.06","","","0.1326","0.1423","","","","","","0.995","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105326","15.7039","0.0019","5.3299","0.0007","16.932","0.002","90","","111.26","0.002","90","","1320.8","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C28 H30 N2 O6 P2 -","- C28 H30 N2 O6 P2 -","- C56 H60 N4 O12 P4 -","2","0.5","PS5019","Gholivand, Khodayar; Valmoozi, Ali A. Ebrahimi; Mahzouni, Hamid R.","Structural and electronic aspects of hydrogen bonding in two polymorphs of butylene-<i>N</i>,<i>N</i>'-bis(<i>O</i>,<i>O</i>'-diarylphosphoramidate)","Acta Crystallographica Section B","2013","69","1","55","61","10.1107/S0108768112048331","","","0.71073","MoKα","","0.0935","0.0535","","","0.116","0.1314","","","","","","1.002","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105327","9.6437","0.0009","14.3801","0.0013","10.3503","0.0009","90","","113.659","0.002","90","","1314.7","0.2","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C28 H30 N2 O6 P2 -","- C28 H30 N2 O6 P2 -","- C56 H60 N4 O12 P4 -","2","0.5","PS5019","Gholivand, Khodayar; Valmoozi, Ali A. Ebrahimi; Mahzouni, Hamid R.","Structural and electronic aspects of hydrogen bonding in two polymorphs of butylene-<i>N</i>,<i>N</i>'-bis(<i>O</i>,<i>O</i>'-diarylphosphoramidate)","Acta Crystallographica Section B","2013","69","1","55","61","10.1107/S0108768112048331","","","0.71073","MoKα","","0.0641","0.0474","","","0.1111","0.1205","","","","","","1.006","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105328","11.3837","0.0002","19.6293","0.0004","4.56079","0.00013","90","","90","","90","","1019.13","0.04","180","2","180","2","","","","","","","","4","F d d 2","F 2 -2d","43","","1,3-dimethylurea","","- C3 H8 N2 O -","- C3 H8 N2 O -","- C24 H64 N16 O8 -","8","0.5","PS5022","Näther, Christian; Döring, Cindy; Jess, Inke; Jones, Peter G.; Taouss, Christina","Thermodynamic and structural relationships between the two polymorphs of 1,3-dimethylurea","Acta Crystallographica Section B","2013","69","1","70","76","10.1107/S0108768112049324","","","1.54184","CuKα","","0.0294","0.0294","","","0.0803","0.0804","","","","","","1.126","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105329","10.8522","0.0006","4.9102","0.0003","4.5766","0.0003","90","","90","","90","","243.87","0.03","100","2","100","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","1,3-dimethylurea","","- C3 H8 N2 O -","- C3 H8 N2 O -","- C6 H16 N4 O2 -","2","0.5","PS5022","Näther, Christian; Döring, Cindy; Jess, Inke; Jones, Peter G.; Taouss, Christina","Thermodynamic and structural relationships between the two polymorphs of 1,3-dimethylurea","Acta Crystallographica Section B","2013","69","1","70","76","10.1107/S0108768112049324","","","0.71073","MoKα","","0.029","0.0288","","","0.0768","0.0771","","","","","","1.144","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105439","11.3416","0.0003","9.0552","0.0003","11.803","0.0004","90","","109.413","0.002","90","","1143.26","0.06","295","2","295","2","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","","","- C7 H13 F3 N3 O2 P -","- C7 H13 F3 N3 O2 P -","- C28 H52 F12 N12 O8 P4 -","4","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S0108768113002656","","","0.71073","MoKα","","0.0423","0.0359","","","0.0888","0.0936","","","","","","1.034","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105440","10.1526","0.0004","12.902","0.0006","18.5334","0.0009","90","","92.724","0.004","90","","2424.93","0.19","295","2","295","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C21 H32 Cl2 N3 O2 P -","- C21 H32 Cl2 N3 O2 P -","- C84 H128 Cl8 N12 O8 P4 -","4","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S0108768113002656","","","0.71073","MoKα","","0.0649","0.0525","","","0.1379","0.1464","","","","","","1.015","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105441","10.0375","0.0002","23.0525","0.0007","10.17","0.0003","90","","96.809","0.002","90","","2336.63","0.11","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C23 H24 Cl2 N3 O2 P -","- C23 H24 Cl2 N3 O2 P -","- C92 H96 Cl8 N12 O8 P4 -","4","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S0108768113002656","","","0.71073","MoKα","","0.0664","0.0501","","","0.1061","0.1139","","","","","","1.037","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105442","9.7455","0.0002","10.0122","0.0003","11.7163","0.0003","66.278","0.003","67.729","0.002","84.121","0.002","966.85","0.05","150","","150","","","","","","","","","6","P -1","-P 1","2","","","","- C15 H24 Cl2 N3 O2 P -","- C15 H24 Cl2 N3 O2 P -","- C30 H48 Cl4 N6 O4 P2 -","2","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S0108768113002656","","","0.71073","MoKα","","0.0768","0.0547","","0.0674","0.0609","0.0674","","","","","","0.9719","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105443","28.7452","0.0004","27.0276","0.0004","15.7252","0.0001","90","","95.827","0.001","90","","12154","0.3","20","","20","","","","","","","","","3","C 1 2 1","C 2y","5","alpha-cyclodextrin 1-undecanol hydrate","","","- C80.75 H175.5 O82.25 -","- C80.8 H174.45 O81.8 -","- C323.2 H697.8 O327.2 -","4","1","EB5023","Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane","A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K","Acta Crystallographica Section B","2013","69","2","214","227","10.1107/S0108768113001778","","neutron","1.4616","neutron","","0.1486","0.1237","","","0.2876","0.3089","","","","","","1.026","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105444","28.725","0.003","27.195","0.003","15.838","0.002","90","","95.92","0.01","90","","12306","2","277","2","277","2","","","","","","","","3","C 1 2 1","C 2y","5","alpha-cyclodextrin undecanol complex (water solvate)","","","- C79.46 H120.12 O73.55 -","- C79.678 H121.054 O74.048 -","- C318.712 H484.216 O296.192 -","4","1","EB5023","Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane","A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K","Acta Crystallographica Section B","2013","69","2","214","227","10.1107/S0108768113001778","","","0.9726","synchrotron","","0.0803","0.0794","","","0.2237","0.2264","","","","","","1.237","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105445","28.712","0.003","27.267","0.003","15.79","0.002","90","","95.4","0.01","90","","12307","2","277","2","277","2","","","","","","","","3","C 1 2 1","C 2y","5","alpha-cyclodextrin n-decanol hydrate","","","- C78.5 H86.4 O73.2 -","- C78.53 H86.407 O73.153 -","- C314.12 H345.628 O292.612 -","4","1","EB5023","Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane","A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K","Acta Crystallographica Section B","2013","69","2","214","227","10.1107/S0108768113001778","","","0.9726","synchrotron","","0.089","0.0889","","","0.2574","0.2581","","","","","","1.463","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105446","5.10141","0.00012","5.53079","0.00013","9.0323","0.0002","79.0266","0.001","75.7579","0.0009","78.8261","0.0009","239.586","0.01","110","","110","","","","","","","","","3","P 1","P 1","1","n-butanol","","","- C4 H10 O -","- C4 H10 O -","- C8 H20 O2 -","2","2","PS5021","Derollez, Patrick; Hédoux, Alain; Guinet, Yannick; Danède, Florence; Paccou, Laurent","Structure determination of the crystalline phase of <i>n</i>-butanol by powder X-ray diffraction and study of intermolecular associations by Raman spectroscopy","Acta Crystallographica Section B","2013","69","2","195","202","10.1107/S0108768113004849","powder diffraction","","1.5406","CuKα~1~","","","","","","","","","0.028879","2.94","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105447","12.456","0.007","6.4891","0.0004","11.338","0.003","90","","113.57","0.05","90","","840","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0998","0.055","","","0.098","0.1146","","","","","","1.082","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105448","12.451","0.006","6.4259","0.0004","11.317","0.002","90","","113.54","0.04","90","","830.1","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0941","0.0503","","","0.0944","0.1108","","","","","","1.057","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105449","12.421","0.007","6.2751","0.0004","11.273","0.003","90","","113.48","0.05","90","","805.9","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0987","0.0489","","","0.0922","0.1121","","","","","","1.067","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105450","12.406","0.01","6.1807","0.0006","11.236","0.004","90","","113.29","0.07","90","","791.3","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0919","0.0488","","","0.0882","0.1037","","","","","","1.062","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105451","12.142","0.011","6.1377","0.0006","11.231","0.005","90","","116.97","0.09","90","","746","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0774","0.0475","","","0.0852","0.0952","","","","","","1.096","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105452","12.037","0.009","6.0534","0.0004","11.211","0.004","90","","117.41","0.07","90","","725.2","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0756","0.0442","","","0.0872","0.0989","","","","","","1.097","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105453","11.976","0.013","6.0032","0.0004","11.199","0.004","90","","117.61","0.06","90","","713.5","0.9","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0767","0.0493","","","0.109","0.1233","","","","","","1.105","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105454","11.905","0.01","5.9492","0.0004","11.185","0.003","90","","117.79","0.04","90","","700.8","0.7","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.08","0.0487","","","0.0985","0.1141","","","","","","1.091","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105455","11.807","0.008","5.8748","0.0004","11.164","0.004","90","","117.98","0.06","90","","683.9","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0753","0.0475","","","0.1058","0.1206","","","","","","1.083","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105456","5.466","0.003","17.381","0.01","13.948","0.008","90","","92.079","0.011","90","","1324.3","1.3","100","2","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-oxo-N-(2-bromophenyl)-4H-chromene-2-carboxamide","","- C16 H10 Br N O3 -","- C16 H10 Br N O3 -","- C64 H40 Br4 N4 O12 -","4","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.0386","0.035","","","0.0828","0.085","","","","","","1.075","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105457","23.047","0.008","4.8246","0.0015","12.075","0.004","90","","90","","90","","1342.7","0.8","100","2","100","","","","","","","","","5","P c a 21","P 2c -2ac","29","","4-oxo-N-(3-bromophenyl)-4H-chromene-2-carboxamide","","- C16 H10 Br N O3 -","- C16 H10 Br N O3 -","- C64 H40 Br4 N4 O12 -","4","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.0234","0.0228","","","0.0622","0.0625","","","","","","1.046","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105458","5.722","0.005","7.968","0.007","14.558","0.013","96.004","0.013","99.996","0.015","92.558","0.015","648.7","1","100","2","100","","","","","","","","","5","P -1","-P 1","2","","","","- C16 H10 Br N O3 -","- C16 H10 Br N O3 -","- C32 H20 Br2 N2 O6 -","2","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.0566","0.0527","","","0.1474","0.1506","","","","","","1.161","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105459","12.3425","0.001","5.885","0.004","18.316","0.015","90","","99.543","0.013","90","","1312","1.4","100","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-oxo-N-(2-nitrophenyl)-4H-chromene-2-carboxamide","","- C16 H10 N2 O5 -","- C16 H10 N2 O5 -","- C64 H40 N8 O20 -","4","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.082","0.0672","","","0.1667","0.177","","","","","","1.164","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105460","4.7199","0.0012","15.345","0.005","19.338","0.006","90","","90","","90","","1400.6","0.7","100","2","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","4-oxo-N-(2-methoxyphenyl)-4H-chromene-2-carboxamide","","- C17 H13 N O4 -","- C17 H13 N O4 -","- C68 H52 N4 O16 -","4","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.0408","0.039","","","0.0942","0.0952","","","","","","1.122","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105461","12.82","0.03","26.29","0.06","3.802","0.009","90","","90","","90","","1281","5","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","4-oxo-N-(3-methoxyphenyl)-4H-chromene-2-carboxamide","","- C17 H13 N O4 -","- C17 H13 N O4 -","- C68 H52 N4 O16 -","4","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.6889","synchrotron","","0.1682","0.103","","","0.2574","0.3337","","","","","","0.997","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105462","21.094","0.009","16.297","0.007","8.402","0.003","90","","90","","90","","2888","2","100","2","100","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C18 H15 N O3 -","- C18 H15 N O3 -","- C144 H120 N8 O24 -","8","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.0755","0.0673","","","0.1311","0.1345","","","","","","1.218","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105463","14.327","0.004","8.468","0.002","12.708","0.003","90","","110.514","0.003","90","","1444","0.6","100","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(4-methylphenyl)-7-Methoxy-4-oxo-4H-chromone-2-carboxamide","","- C18 H15 N O4 -","- C18 H15 N O4 -","- C72 H60 N4 O16 -","4","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","Mo-kα","","0.0492","0.0417","","","0.0981","0.1029","","","","","","1.066","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105464","7.4724","0.0005","9.3647","0.0004","10.5398","0.0005","88.283","0.013","71.173","0.001","72.42","0.001","663.61","0.06","120","2","120","","","","","","","","","4","P -1","-P 1","2","","N-methyl-4-oxo-N-phenyl-4H-chromene-2-carboxamide","","- C17 H13 N O3 -","- C17 H13 N O3 -","- C34 H26 N2 O6 -","2","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.0484","0.0401","","","0.1069","0.1131","","","","","","1.143","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105465","5.213","0.0004","8.471","0.0007","7.2048","0.0006","90","","105.362","0.006","90","","306.79","0.04","110","2","110","2","","","","","","","","3","P 1 21 1","P 2yb","4","","R-(-)-2-methylpiperazine","","- C5 H12 N2 -","- C5 H12 N2 -","- C10 H24 N4 -","2","1","RY5050","Reibenspies, Joseph; Bhuvanesh, Nattamai","Absolute structure of <i>R</i>-({-})-2-methylpiperazine and <i>S</i>-(+)-2-methylpiperazine","Acta Crystallographica Section B","2013","69","3","288","293","10.1107/S2052519213008713","","","1.54178","CuKα","","0.0366","0.0353","","","0.1024","0.1037","","","","","","1.012","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105466","5.209","0.0004","8.4798","0.0006","7.2037","0.0005","90","","105.254","0.005","90","","306.99","0.04","110","2","110","2","","","","","","","","3","P 1 21 1","P 2yb","4","","S-(+)-2-methylpiperazine","","- C5 H12 N2 -","- C5 H12 N2 -","- C10 H24 N4 -","2","1","RY5050","Reibenspies, Joseph; Bhuvanesh, Nattamai","Absolute structure of <i>R</i>-({-})-2-methylpiperazine and <i>S</i>-(+)-2-methylpiperazine","Acta Crystallographica Section B","2013","69","3","288","293","10.1107/S2052519213008713","","","1.54178","CuKα","","0.0407","0.0383","","","0.1115","0.1153","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105467","6.0418","0.0003","11.5649","0.0005","7.1333","0.0003","90","","106.911","0.002","90","","476.87","0.04","110","2","110","2","","","","","","","","5","P 1 21 1","P 2yb","4","","R-(-)-2-methylpiperazinediium dibromide","","- C5 H14.71 Br2 N2 O0.36 -","- C5 H14.7 Br2 N2 O0.35 -","- C10 H29.4 Br4 N4 O0.7 -","2","1","RY5050","Reibenspies, Joseph; Bhuvanesh, Nattamai","Absolute structure of <i>R</i>-({-})-2-methylpiperazine and <i>S</i>-(+)-2-methylpiperazine","Acta Crystallographica Section B","2013","69","3","288","293","10.1107/S2052519213008713","","","1.54178","CuKα","","0.0199","0.0196","","","0.0594","0.0597","","","","","","1.029","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105468","6.0262","0.0003","11.555","0.0006","7.1392","0.0004","90","","107.018","0.003","90","","475.35","0.04","110","2","110","2","","","","","","","","5","P 1 21 1","P 2yb","4","","S-(+)-2-methylpiperazinediium dibromide","","- C5 H14.5 Br2 N2 O0.25 -","- C5 H14.5 Br2 N2 O0.25 -","- C10 H29 Br4 N4 O0.5 -","2","1","RY5050","Reibenspies, Joseph; Bhuvanesh, Nattamai","Absolute structure of <i>R</i>-({-})-2-methylpiperazine and <i>S</i>-(+)-2-methylpiperazine","Acta Crystallographica Section B","2013","69","3","288","293","10.1107/S2052519213008713","","","1.54178","CuKα","","0.0186","0.0185","","","0.0503","0.0504","","","","","","1.089","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105469","13.512","0.0018","13.512","0.0018","39.022","0.005","90","","90","","120","","6169.9","1.4","293","2","293","2","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Al220.86 Cu13.7 Ta150 -","- Al220.844 Cu13.704 Ta149.96 -","- Al220.844 Cu13.704 Ta149.96 -","1","0.0416667","SN5123","Dshemuchadse, Julia; Bigler, Sandro; Simonov, Arkadiy; Weber, Thomas; Steurer, Walter","A new complex intermetallic phase in the system Al‒Cu‒Ta with familiar clusters and packing principles","Acta Crystallographica Section B","2013","69","3","238","248","10.1107/S2052519213012761","","","0.70926","MoKα1","","0.0296","0.0286","","","0.0614","0.0631","","","","","","1.221","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105470","9.8932","0.0017","10.5022","0.0019","19.228","0.004","79.853","0.003","81.589","0.002","62.86","0.002","1745.1","0.6","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C15 H24 F2 N3 O2 P -","- C15 H24 F2 N3 O2 P -","- C60 H96 F8 N12 O8 P4 -","4","2","SO5063","Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa","Hirshfeld surface analysis of new phosphoramidates","Acta Crystallographica Section B","2013","69","3","260","270","10.1107/S2052519213009445","","","0.71073","MoKα","","0.0492","0.0407","","","0.0982","0.1058","","","","","","1.049","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105471","8.7127","0.0004","10.9675","0.0008","16.8649","0.0009","90","","90","","90","","1611.55","0.16","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C13 H20 F2 N3 O3 P -","- C13 H20 F2 N3 O3 P -","- C52 H80 F8 N12 O12 P4 -","4","1","SO5063","Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa","Hirshfeld surface analysis of new phosphoramidates","Acta Crystallographica Section B","2013","69","3","260","270","10.1107/S2052519213009445","","","1.54178","CuKα","","0.0565","0.0435","","","0.1036","0.112","","","","","","1.021","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105472","6.4231","0.0002","9.1119","0.0003","13.6799","0.0004","90","","94.137","0.002","90","","798.55","0.04","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","tm16","","","- C16 H18 N O4 P -","- C16 H18 N O4 P -","- C32 H36 N2 O8 P2 -","2","1","SO5063","Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa","Hirshfeld surface analysis of new phosphoramidates","Acta Crystallographica Section B","2013","69","3","260","270","10.1107/S2052519213009445","","","0.71073","MoKα","","0.0612","0.0434","","","0.0979","0.1071","","","","","","1.023","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105473","10.1842","0.0002","10.2741","0.0002","10.7121","0.0003","108.304","0.0008","94.3109","0.001","118.084","0.0009","904.95","0.04","293","2","293","2","","","","","","","","6","P -1","-P 1","2","pzn10","","","- C18 H15 Br N O3 P -","- C18 H15 Br N O3 P -","- C36 H30 Br2 N2 O6 P2 -","2","1","SO5063","Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa","Hirshfeld surface analysis of new phosphoramidates","Acta Crystallographica Section B","2013","69","3","260","270","10.1107/S2052519213009445","","","0.71073","MoKα","","0.058","0.0428","","","0.0977","0.106","","","","","","1.072","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105474","19.05","0.003","8.5308","0.0012","18.821","0.003","90","","97.341","0.006","90","","3033.6","0.8","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C32 H40 N4 O3 P2 -","- C32 H40 N4 O3 P2 -","- C128 H160 N16 O12 P8 -","4","0.5","SO5063","Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa","Hirshfeld surface analysis of new phosphoramidates","Acta Crystallographica Section B","2013","69","3","260","270","10.1107/S2052519213009445","","","1.54178","CuKα","","0.0334","0.0332","","","0.0848","0.085","","","","","","1.055","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105475","13.4363","0.0009","20.3532","0.0013","9.8851","0.0006","90","","90","","90","","2703.3","0.3","90","2","90","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C28 H32 N4 O3 P2 -","- C28 H32 N4 O3 P2 -","- C112 H128 N16 O12 P8 -","4","0.5","SO5063","Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa","Hirshfeld surface analysis of new phosphoramidates","Acta Crystallographica Section B","2013","69","3","260","270","10.1107/S2052519213009445","","","0.71073","MoKα","","0.0431","0.0357","","","0.0953","0.1007","","","","","","1.069","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105476","9.4644","0.0006","9.4644","0.0005","31.9063","0.0019","90","","90","","90","","2858","0.3","300","1","300","1","","","","","","","","3","P 4/m c c","-P 4 2c","124","","","","- I3 Nb10 Se40 -","- I3 Nb10 Se40 -","- I6 Nb20 Se80 -","2","0.125","WF5106","Zubko, Maciej; Kusz, Joachim; Prodan, Albert; Šturm, Sašo; van Midden, Herman J. P.; Bennett, J. Craig; Dubin, Grzegorz; Zupanič, Erik; Böhm, Horst","Structural phase transition and related electronic properties in quasi-one-dimensional (NbSe~4~)~10/3~I","Acta Crystallographica Section B","2013","69","3","229","237","10.1107/S2052519213010336","","","0.71073","MoKα","","0.0482","0.032","","","0.0768","0.0806","","","","","","1.031","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105477","9.4415","0.0006","9.4235","0.0007","31.883","0.003","90","","92.352","0.008","90","","2834.3","0.4","100","1","100","1","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- I3 Nb10 Se40 -","- I3 Nb10 Se40 -","- I6 Nb20 Se80 -","2","0.5","WF5106","Zubko, Maciej; Kusz, Joachim; Prodan, Albert; Šturm, Sašo; van Midden, Herman J. P.; Bennett, J. Craig; Dubin, Grzegorz; Zupanič, Erik; Böhm, Horst","Structural phase transition and related electronic properties in quasi-one-dimensional (NbSe~4~)~10/3~I","Acta Crystallographica Section B","2013","69","3","229","237","10.1107/S2052519213010336","","","1.54184","CuKα","","0.0905","0.0581","","","0.1351","0.153","","","","","","1.19","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105479","7.6615","0.0007","7.6945","0.0006","8.0283","0.0006","78.182","0.007","73.785","0.007","81.448","0.007","442.71","0.07","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C2 H6 N2 S -","- C2 H6 N2 S -","- C8 H24 N8 S4 -","4","2","GP5065","Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena","Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns","Acta Crystallographica Section B","2013","69","4","405","413","10.1107/S2052519213013481","","","0.71073","MoKα","","0.028","0.0233","","","0.0563","0.0586","","","","","","1.104","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105480","6.15884","0.00015","11.5953","0.0003","14.639","0.0004","90","","90","","90","","1045.42","0.05","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C3 H8 N2 S -","- C3 H8 N2 S -","- C24 H64 N16 S8 -","8","1","GP5065","Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena","Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns","Acta Crystallographica Section B","2013","69","4","405","413","10.1107/S2052519213013481","","","0.71073","MoKα","","0.0316","0.0256","","","0.06","0.0625","","","","","","1.068","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105481","6.56953","0.00019","8.7346","0.0003","16.2322","0.0005","90","","96.964","0.003","90","","924.57","0.05","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C6 H15 N3 O S -","- C6 H15 N3 O S -","- C24 H60 N12 O4 S4 -","4","1","GP5065","Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena","Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns","Acta Crystallographica Section B","2013","69","4","405","413","10.1107/S2052519213013481","","","0.71073","MoKα","","0.0288","0.0246","","","0.0624","0.0648","","","","","","1.049","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105482","6.4979","0.0002","7.0116","0.0003","16.7097","0.0006","90","","92.982","0.004","90","","760.27","0.05","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H12 N2 O S -","- C5 H12 N2 O S -","- C20 H48 N8 O4 S4 -","4","1","GP5065","Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena","Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns","Acta Crystallographica Section B","2013","69","4","405","413","10.1107/S2052519213013481","","","0.71073","MoKα","","0.0367","0.0297","","","0.0713","0.0749","","","","","","1.076","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105483","6.847","0.0004","7.0982","0.0004","8.6412","0.0003","106.676","0.005","105.448","0.005","90.679","0.004","386","0.04","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H12 N2 O S -","- C5 H12 N2 O S -","- C10 H24 N4 O2 S2 -","2","1","GP5065","Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena","Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns","Acta Crystallographica Section B","2013","69","4","405","413","10.1107/S2052519213013481","","","0.71073","MoKα","","0.0242","0.0228","","","0.059","0.0598","","","","","","1.059","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105484","5.4621","0.0002","12.0353","0.0004","10.9309","0.0004","90","","95.641","0.004","90","","715.1","0.04","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C5 H12 N2 S -","- C5 H12 N2 S -","- C20 H48 N8 S4 -","4","0.5","GP5065","Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena","Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns","Acta Crystallographica Section B","2013","69","4","405","413","10.1107/S2052519213013481","","","0.71073","MoKα","","0.0255","0.0224","","","0.0577","0.0593","","","","","","1.062","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105485","8.282","0.004","10.095","0.005","11.613","0.006","90.44","0.05","110.07","0.06","100.64","0.05","893.6","0.9","126","","126","","","","","","","","","4","P -1","-P 1","2","","","","- H13 N3 O8 S2 -","- H13 N3 O8 S2 -","- H52 N12 O32 S8 -","4","2","HW5024","Sohn, Yoo Jung; Sparta, Karine M.; Prinz, Sebastian; Meven, Martin; Roth, Georg; Heger, Gernot","Proton ordering in (NH~4~)~3~H(SO~4~)~2~ at low-temperature phase transitions","Acta Crystallographica Section B","2013","69","4","336","343","10.1107/S2052519213013092","","","0.71073","MoKα","","0.0764","0.039","","","0.1116","0.1172","","","","","","0.942","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105486","15.473","0.008","5.849","0.003","10.131","0.005","90","","101.75","0.05","90","","897.7","0.8","250","","250","","","","","","","","","4","P 1 2/n 1","-P 2yac","13","","","","- H13 N3 O8 S2 -","- H13 N3 O8 S2 -","- H52 N12 O32 S8 -","4","1","HW5024","Sohn, Yoo Jung; Sparta, Karine M.; Prinz, Sebastian; Meven, Martin; Roth, Georg; Heger, Gernot","Proton ordering in (NH~4~)~3~H(SO~4~)~2~ at low-temperature phase transitions","Acta Crystallographica Section B","2013","69","4","336","343","10.1107/S2052519213013092","","neutron","0.87","neutron","","0.0963","0.066","","","0.1334","0.1402","","","","","","3.26","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105487","15.534","0.008","5.825","0.003","10.089","0.005","90","","101.52","0.05","90","","894.5","0.8","150","","150","","","","","","","","","4","P 1 2/n 1","-P 2yac","13","","","","- H13 N3 O8 S2 -","- H13 N3 O8 S2 -","- H52 N12 O32 S8 -","4","1","HW5024","Sohn, Yoo Jung; Sparta, Karine M.; Prinz, Sebastian; Meven, Martin; Roth, Georg; Heger, Gernot","Proton ordering in (NH~4~)~3~H(SO~4~)~2~ at low-temperature phase transitions","Acta Crystallographica Section B","2013","69","4","336","343","10.1107/S2052519213013092","","neutron","0.87","neutron","","0.0693","0.0581","","","0.1343","0.1385","","","","","","4.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105488","15.538","0.008","11.641","0.006","10.085","0.005","90","","101.46","0.05","90","","1787.8","1.6","138.5","","138.5","","","","","","","","","4","P 1 2/n 1","-P 2yac","13","","","","- H13 N3 O8 S2 -","- H13 N3 O8 S2 -","- H104 N24 O64 S16 -","8","2","HW5024","Sohn, Yoo Jung; Sparta, Karine M.; Prinz, Sebastian; Meven, Martin; Roth, Georg; Heger, Gernot","Proton ordering in (NH~4~)~3~H(SO~4~)~2~ at low-temperature phase transitions","Acta Crystallographica Section B","2013","69","4","336","343","10.1107/S2052519213013092","","neutron","0.87","neutron","","0.1231","0.0832","","","0.1573","0.1657","","","","","","4.02","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105489","12.7","0.003","12.7","0.003","12.7","0.003","90","","90","","90","","2048.4","0.8","85","2","85","2","","","","","","","","4","I a -3","-I 2b 2c 3","206","tetralithium hypodiphosphate hexahydrate","","","- H12 Li4 O12 P2 -","- H12 Li4 O12 P2 -","- H96 Li32 O96 P16 -","8","0.166667","PI5015","Kinzhybalo, Vasyl; Mermer, Adrian; Lis, Tadeusz; Starynowicz, Przemysław","Electron density distribution in tetralithium hypodiphosphate hexahydrate, Li~4~P~2~O~6~·6H~2~O","Acta Crystallographica Section B","2013","69","4","344","355","10.1107/S2052519213017442","","","0.7107","MoKα","","0.019","0.014","","","","0.013","","","","","","1.723","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105490","20.214","0.002","6.8155","0.0009","15.863","0.0019","90","","109.604","0.009","90","","2058.7","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H24 Cl N5 O2 -","- C22 H24 Cl N5 O2 -","- C88 H96 Cl4 N20 O8 -","4","1","ZB5028","Bruni, Giovanna; Maietta, Mariarosa; Scotti, Federico; Maggi, Lauretta; Bini, Marcella; Ferrari, Stefania; Capsoni, Doretta; Boiocchi, Massimo; Berbenni, Vittorio; Milanese, Chiara; Girella, Alessandro; Marini, Amedeo","Structure and properties of domperidone and its succinate salt","Acta Crystallographica Section B","2013","69","4","362","370","10.1107/S2052519213016989","","","0.71073","MoKα","","0.0955","0.0479","","","0.098","0.1167","","","","","","1.005","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105491","6.3869","0.0015","8.9838","0.0015","23.094","0.007","89.89","0.02","82.52","0.03","86.52","0.03","1311.4","0.6","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H30 Cl N5 O6 -","- C26 H30 Cl N5 O6 -","- C52 H60 Cl2 N10 O12 -","2","1","ZB5028","Bruni, Giovanna; Maietta, Mariarosa; Scotti, Federico; Maggi, Lauretta; Bini, Marcella; Ferrari, Stefania; Capsoni, Doretta; Boiocchi, Massimo; Berbenni, Vittorio; Milanese, Chiara; Girella, Alessandro; Marini, Amedeo","Structure and properties of domperidone and its succinate salt","Acta Crystallographica Section B","2013","69","4","362","370","10.1107/S2052519213016989","","","0.71073","MoKα","","0.1067","0.0695","","","0.1268","0.1513","","","","","","1.095","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105492","9.5932","0.0003","7.8325","0.0003","11.9547","0.0004","90","","103.83","0.003","90","","872.22","0.05","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H14 N2 O2 -","- C8 H14 N2 O2 -","- C32 H56 N8 O8 -","4","1","ZB5029","Herman, Christelle; Vermylen, Valérie; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom","The importance of screening solid-state phases of a racemic modification of a chiral drug: thermodynamic and structural characterization of solid-state phases of etiracetam","Acta Crystallographica Section B","2013","69","4","371","378","10.1107/S2052519213015054","","","0.71073","MoKα","","0.0574","0.0414","","","0.1169","0.122","","","","","","1.012","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105493","9.302","0.0008","11.5223","0.0007","8.4172","0.0005","90","","95.966","0.007","90","","897.27","0.11","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H14 N2 O2 -","- C8 H14 N2 O2 -","- C32 H56 N8 O8 -","4","1","ZB5029","Herman, Christelle; Vermylen, Valérie; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom","The importance of screening solid-state phases of a racemic modification of a chiral drug: thermodynamic and structural characterization of solid-state phases of etiracetam","Acta Crystallographica Section B","2013","69","4","371","378","10.1107/S2052519213015054","","","0.71073","MoKα","","0.2165","0.0522","","","0.108","0.1461","","","","","","0.659","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105494","7.2006","0.0005","7.9639","0.0005","9.5468","0.0006","85.293","0.005","76.031","0.006","70.023","0.006","499.3","0.06","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C8 H16 N2 O3 -","- C8 H16 N2 O3 -","- C16 H32 N4 O6 -","2","1","ZB5029","Herman, Christelle; Vermylen, Valérie; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom","The importance of screening solid-state phases of a racemic modification of a chiral drug: thermodynamic and structural characterization of solid-state phases of etiracetam","Acta Crystallographica Section B","2013","69","4","371","378","10.1107/S2052519213015054","","","0.71073","MoKα","","0.0791","0.047","","","0.1243","0.1337","","","","","","0.939","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105496","5.947","0.0004","10.4021","0.0005","13.5773","0.0007","90","","90","","90","","839.91","0.08","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H8 Fe O8 -","- C6 H8 Fe O8 -","- C24 H32 Fe4 O32 -","4","1","BP5057","Birsa Čelič, Tadeja; Jagličič, Zvonko; Lazar, Karoly; Zabukovec Logar, Nataša","Structure and magnetic properties of a new iron(II) citrate coordination polymer","Acta Crystallographica Section B","2013","69","5","490","495","10.1107/S2052519213023713","","","0.71073","MoKα","","0.039","0.0355","","","0.0947","0.1019","","","","","","0.81","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105497","9.4384","0.0007","9.4384","0.0007","29.75","0.003","90","","90","","90","","2650.2","0.4","296","2","296","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C16 H32 Cr N8 O12 Rh4 -","- C16 H32 Cr N8 O12 Rh4 -","- C64 H128 Cr4 N32 O48 Rh16 -","4","0.25","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.71069","MoKα","","0.0583","0.045","","","0.0749","0.0776","","","","","","1.275","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105498","9.5725","0.0008","9.5725","0.0008","29.627","0.003","90","","90","","90","","2714.8","0.4","296","2","296","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C16 H32 Mo N8 O12 Rh4 -","- C16 H32 Mo N8 O12 Rh4 -","- C64 H128 Mo4 N32 O48 Rh16 -","4","0.25","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.71069","MoKα","","0.0781","0.0608","","","0.0876","0.0913","","","","","","1.298","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105499","9.5905","0.0008","9.5905","0.0008","29.625","0.003","90","","90","","90","","2724.8","0.4","296","2","296","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C16 H32 N8 O12 Rh4 W -","- C16 H32 N8 O12 Rh4 W -","- C64 H128 N32 O48 Rh16 W4 -","4","0.25","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.71069","MoKα","","0.0759","0.0504","","","0.0771","0.0816","","","","","","1.234","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105500","9.4232","0.0005","9.4232","0.0005","30.168","0.003","90","","90","","90","","2678.8","0.3","296","2","296","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C16 H32 Cr N8 O12 Ru4 -","- C16 H32 Cr N8 O12 Ru4 -","- C64 H128 Cr4 N32 O48 Ru16 -","4","0.25","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.71069","MoKα","","0.0425","0.0383","","","0.0653","0.0663","","","","","","1.329","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105501","9.5504","0.0005","9.5504","0.0005","29.933","0.003","90","","90","","90","","2730.2","0.3","296","2","296","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C16 H32 Mo N8 O12 Ru4 -","- C16 H32 Mo N8 O12 Ru4 -","- C64 H128 Mo4 N32 O48 Ru16 -","4","0.25","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.71069","MoKα","","0.0825","0.0559","","","0.0968","0.1047","","","","","","1.023","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105502","9.5668","0.0007","9.5668","0.0007","29.98","0.003","90","","90","","90","","2743.9","0.4","296","2","296","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C16 H32 N8 O12 Ru4 W -","- C16 H32 N8 O12 Ru4 W -","- C64 H128 N32 O48 Ru16 W4 -","4","0.25","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.7107","MoKα","","0.0421","0.0397","","","0.0687","0.0693","","","","","","1.257","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105503","12.978","0.002","13.576","0.003","14.498","0.003","112.405","0.005","101.362","0.004","106.816","0.005","2119.9","0.7","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H50.16 Cr N8 O13.08 Rh4 -","- C24 H48 Cr N8 O13.08 Rh4 -","- C48 H96 Cr2 N16 O26.16 Rh8 -","2","1","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.7107","MoKα","","0.1407","0.0886","","","0.119","0.133","","","","","","1.173","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105504","12.952","0.004","13.849","0.005","14.679","0.005","112.46","0.002","99.574","0.002","108.472","0.003","2180.4","1.3","223","2","223","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H52.88 Mo N8 O14.44 Rh4 -","- C24 H48 Mo N8 O14.436 Rh4 -","- C48 H96 Mo2 N16 O28.872 Rh8 -","2","1","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.7107","MoKα","","0.0462","0.0362","","","0.0746","0.0781","","","","","","1.088","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105505","15.567","0.004","15.778","0.004","19.221","0.005","87.72","0.006","89.872","0.006","78.448","0.005","4622","2","118","2","118","2","","","","","","","","6","P -1","-P 1","2","","","","- C32 H64 Mo N8 O12 Rh4 -","- C32 H64 Mo N8 O12 Rh4 -","- C128 H256 Mo4 N32 O48 Rh16 -","4","2","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.7107","MoKα","","0.1192","0.0624","","","0.0922","0.1041","","","","","","1.021","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105506","37.8883","0.0018","4.7233","0.0002","11.6835","0.0012","90","","90","0.007","90","","2090.9","0.3","293","","293","","","","","","","","","3","X c","Xc","","","","","- C10 H14 O5 -","- C10 H14 O5 -","- C80 H112 O40 -","8","","DK5017","Jahangiri, Amita; Fleckhaus, Andre; Lidin, Sven; Strand, Daniel","Allotwinning in a molecular crystal: (1<i>R</i>,3<i>S</i>)-dimethyl 2-oxocyclohexane-1,3-dicarboxylate","Acta Crystallographica Section B","2013","69","5","509","513","10.1107/S2052519213018605","","","0.7107","MoKα","","0.0873","0.0497","","","0.1229","0.145","","","","","","1.34","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105683","5.451","0.002","19.493","0.001","5.441","0.002","90","","100.12","0.05","90","","569.1","0.3","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","Glycine Silver Nitrate","Glycine Silver Nitrate","","- C4 H10 Ag2 N4 O10 -","- C4 H10 Ag2 N4 O10 -","- C8 H20 Ag4 N8 O20 -","2","1","BP5051","Choudhury, R. R.; Chitra, R.; Aliouane, N.; Schefer, J.","Ferroelectric glycine silver nitrate: a single-crystal neutron diffraction study","Acta Crystallographica Section B","2013","69","6","595","602","10.1107/S2052519213024573","","neutron","1.1761","neutron","","0.0591","0.059","","","0.1566","0.1567","","","","","","1.198","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105684","5.451","0.005","19.493","0.009","5.541","0.002","90","","100.2","0.06","90","","579.5","0.6","293","2","293","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","Glycine Silver Nitrate","Glycine Silver Nitrate","","- C4 H10 Ag2 N4 O10 -","- C2 H5 Ag N2 O5 -","- C8 H20 Ag4 N8 O20 -","4","1","BP5051","Choudhury, R. R.; Chitra, R.; Aliouane, N.; Schefer, J.","Ferroelectric glycine silver nitrate: a single-crystal neutron diffraction study","Acta Crystallographica Section B","2013","69","6","595","602","10.1107/S2052519213024573","","neutron","1.1761","neutron","","0.166","0.1583","","","0.4049","0.4062","","","","","","2.169","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105685","9.5387","0.0008","8.6601","0.0007","5.262","0.0004","90","","108.701","0.006","90","","411.72","0.06","296","","296","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- Mg2 O6 Si2 -","- Mg2 O6 Si2 -","- Mg8 O24 Si8 -","4","0.5","BP5052","Yoshiasa, Akira; Nakatsuka, Akihiko; Okube, Maki; Katsura, Tomoo","Single-crystal metastable high-temperature <i>C</i>2/<i>c</i> clinoenstatite quenched rapidly from high temperature and high pressure","Acta Crystallographica Section B","2013","69","6","541","546","10.1107/S2052519213028248","","","0.71069","MoKα","","","0.029","","","","0.0195","","","","","","1.508","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105686","10.8746","0.0008","11.2843","0.0007","15.0197","0.0007","99.886","0.005","96.852","0.005","94.714","0.005","1792.8","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C9 H18 N3 S6 Sb -","- C9 H18 N3 S6 Sb -","- C36 H72 N12 S24 Sb4 -","4","2","BP5059","Chauhan, H. P. S.; Carpenter, Jaswant","Supramolecular association <i>via</i> Sb···S and C—H···S interactions in dimeric <i>tris</i>(<i>N</i>,<i>N</i>-dimethyldithiocarbamato-<i>S</i>,<i>S</i>')antimony(III): an approach to overcome the concept of steric bulk on such interactions","Acta Crystallographica Section B","2013","69","6","613","620","10.1107/S2052519213029618","","","0.71073","MoKα","","0.1644","0.1432","","","0.3653","0.4007","","","","","","1.422","","","","has coordinates","188723","2020-10-21","18:00:00",""
"2105687","4.3352","0.0001","4.4251","0.0001","26.7006","0.0009","90","","90","","90","","512.22","0.02","293","2","293","2","","","","","","","","2","P m m m","-P 2 2","47","","beta-triterbium heptastannide","","- Sn6.97 Tb3 -","- Sn6.97 Tb3 -","- Sn13.94 Tb6 -","2","0.25","DK5011","Oshchapovsky, Igor; Pavlyuk, Volodymyr; Chumak, Igor","Tb~3~Sn~7~: polymorphism and crystal structure of high-temperature modification","Acta Crystallographica Section B","2013","69","6","527","533","10.1107/S2052519213024378","","","0.71073","MoKα","","0.0425","0.0279","","","0.0867","0.0876","","","","","","1.066","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105688","9.2532","0.001","10.1555","0.0016","12.661","0.0012","90","","90","","90","","1189.8","0.3","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","3-(1-amino-ethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ^5^-benzo[e][1,2] oxaphosphinin-4-one","","- C11 H12 N O4 P -","- C11 H12 N O4 P -","- C44 H48 N4 O16 P4 -","4","1","GW5021","Małecka, Magdalena; Mondal, Swastik; van Smaalen, Sander; Paulmann, Carsten","Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ^5^-benzo[<i>e</i>][1,2]oxaphosphinin-4-one","Acta Crystallographica Section B","2013","69","6","621","628","10.1107/S2052519213027267","","","0.6","synchrotron","","0.018","0.015","","","","0.017","0.023","","","","","1.372","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105689","13.77027","0.00017","6.63687","0.00008","10.35113","0.00014","90","","121.479","0.0003","90","","806.779","0.018","298","","298","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- F Mn Na O4 S -","- F Mn Na O4 S -","- F8 Mn8 Na8 O32 S8 -","8","1","KD5072","Barpanda, Prabeer; Ling, Chris D.; Oyama, Gosuke; Yamada, Atsuo","Sodium manganese fluorosulfate with a triplite structure","Acta Crystallographica Section B","2013","69","6","584","588","10.1107/S2052519213024093","powder diffraction","x-ray","0.58966","","","","","","","","","0.04073","","2.17","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105690","13.8784","0.0015","8.3444","0.0009","6.9228","0.0007","90","","92.832","0.0013","90","","800.73","0.15","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H10 N Na O3 -","- C6 H10 N Na O3 -","- C24 H40 N4 Na4 O12 -","4","1","PS5030","Clegg, William; Tooke, Duncan M.","Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures","Acta Crystallographica Section B","2013","69","6","603","612","10.1107/S2052519213025980","","","0.71073","MoKα","","0.0406","0.034","","","0.0912","0.0956","","","","","","1.034","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105691","8.2804","0.0014","28.818","0.005","7.2304","0.0012","90","","90","","90","","1725.4","0.5","150","2","150","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C6 H10 K N O3 -","- C6 H10 K N O3 -","- C48 H80 K8 N8 O24 -","8","1","PS5030","Clegg, William; Tooke, Duncan M.","Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures","Acta Crystallographica Section B","2013","69","6","603","612","10.1107/S2052519213025980","","","0.71073","MoKα","","0.0663","0.0471","","","0.0907","0.0975","","","","","","1.105","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105692","13.9109","0.0016","7.8661","0.0009","7.0235","0.0008","90","","98.8733","0.0015","90","","759.35","0.15","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H8 N O2 Rb -","- C6 H8 N O2 Rb -","- C24 H32 N4 O8 Rb4 -","4","1","PS5030","Clegg, William; Tooke, Duncan M.","Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures","Acta Crystallographica Section B","2013","69","6","603","612","10.1107/S2052519213025980","","","0.71073","MoKα","","0.0368","0.0303","","","0.0743","0.0788","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105693","14.174","0.003","8.2056","0.0014","7.0984","0.0012","90","","100.605","0.002","90","","811.5","0.3","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H8 Cs N O2 -","- C6 H8 Cs N O2 -","- C24 H32 Cs4 N4 O8 -","4","1","PS5030","Clegg, William; Tooke, Duncan M.","Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures","Acta Crystallographica Section B","2013","69","6","603","612","10.1107/S2052519213025980","","","0.71073","MoKα","","0.0417","0.0365","","","0.093","0.098","","","","","","1.048","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105694","10.764","0.002","12.106","0.002","7.1736","0.0013","90","","92.363","0.003","90","","934","0.3","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H10 Cs N O2 -","- C7 H10 Cs N O2 -","- C28 H40 Cs4 N4 O8 -","4","1","PS5030","Clegg, William; Tooke, Duncan M.","Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures","Acta Crystallographica Section B","2013","69","6","603","612","10.1107/S2052519213025980","","","0.71073","MoKα","","0.0635","0.0395","","","0.0868","0.0971","","","","","","1.023","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105695","11.6376","0.001","24.98","0.002","7.2431","0.0006","90","","100.756","0.0011","90","","2068.6","0.3","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H12 Cs N O2 -","- C8 H12 Cs N O2 -","- C64 H96 Cs8 N8 O16 -","8","2","PS5030","Clegg, William; Tooke, Duncan M.","Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures","Acta Crystallographica Section B","2013","69","6","603","612","10.1107/S2052519213025980","","","0.71073","MoKα","","0.0387","0.0286","","","0.0604","0.064","","","","","","1.055","","","","has coordinates","223448","2020-10-21","18:00:00",""
"2105936","37.8883","","4.7233","","11.6835","","90","","90","","90","","2090.85","","293","","293","","","","","","","","","3","Xmc21","Xmc21","","","","","- C10 H14 O5 -","- C10 H14 O5 -","- C80 H112 O40 -","8","","DK5017","Jahangiri, Amita; Fleckhaus, Andre; Lidin, Sven; Strand, Daniel","Allotwinning in a molecular crystal: (1<i>R</i>,3<i>S</i>)-dimethyl 2-oxocyclohexane-1,3-dicarboxylate","Acta Crystallographica Section B","2013","69","5","509","513","10.1107/S2052519213018605","","","0.7107","MoKα","","0.0873","0.0497","","","0.1229","0.145","","","","","","1.34","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105937","11.3416","0.0003","9.0552","0.0003","11.803","0.0004","90","","109.413","0.002","90","","1143.26","0.06","295","2","295","2","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","","","- C7 H13 F3 N3 O2 P -","- C7 H13 F3 N3 O2 P -","- C28 H52 F12 N12 O8 P4 -","4","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S2052519213002650","","","0.71073","MoKα","","0.0423","0.0359","","","0.0888","0.0936","","","","","","1.034","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105938","10.1526","0.0004","12.902","0.0006","18.5334","0.0009","90","","92.724","0.004","90","","2424.93","0.19","295","2","295","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C21 H32 Cl2 N3 O2 P -","- C21 H32 Cl2 N3 O2 P -","- C84 H128 Cl8 N12 O8 P4 -","4","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S2052519213002650","","","0.71073","MoKα","","0.0649","0.0525","","","0.1379","0.1464","","","","","","1.015","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105939","10.0375","0.0002","23.0525","0.0007","10.17","0.0003","90","","96.809","0.002","90","","2336.63","0.11","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C23 H24 Cl2 N3 O2 P -","- C23 H24 Cl2 N3 O2 P -","- C92 H96 Cl8 N12 O8 P4 -","4","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S2052519213002650","","","0.71073","MoKα","","0.0664","0.0501","","","0.1061","0.1139","","","","","","1.037","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105940","9.7455","0.0002","10.0122","0.0003","11.7163","0.0003","66.278","0.003","67.729","0.002","84.121","0.002","966.85","0.05","150","","150","","","","","","","","","6","P -1","-P 1","2","","","","- C15 H24 Cl2 N3 O2 P -","- C15 H24 Cl2 N3 O2 P -","- C30 H48 Cl4 N6 O4 P2 -","2","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S2052519213002650","","","0.71073","MoKα","","0.0768","0.0547","","0.0674","0.0609","0.0674","","","","","","0.9719","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105941","5.10141","0.00012","5.53079","0.00013","9.0323","0.0002","79.0266","0.001","75.7579","0.0009","78.8261","0.0009","239.586","0.01","110","","110","","","","","","","","","3","P 1","P 1","1","n-butanol","","","- C4 H10 O -","- C4 H10 O -","- C8 H20 O2 -","2","2","PS5021","Derollez, Patrick; Hédoux, Alain; Guinet, Yannick; Danède, Florence; Paccou, Laurent","Structure determination of the crystalline phase of <i>n</i>-butanol by powder X-ray diffraction and study of intermolecular associations by Raman spectroscopy","Acta Crystallographica Section B","2013","69","2","195","202","10.1107/S2052519213004843","powder diffraction","","1.5406","CuKα~1~","","","","","","","","","0.028879","2.94","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105942","28.7452","0.0004","27.0276","0.0004","15.7252","0.0001","90","","95.827","0.001","90","","12154","0.3","20","","20","","","","","","","","","3","C 1 2 1","C 2y","5","alpha-cyclodextrin 1-undecanol hydrate","","","- C80.75 H175.5 O82.25 -","- C80.8 H174.45 O81.8 -","- C323.2 H697.8 O327.2 -","4","1","EB5023","Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane","A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K","Acta Crystallographica Section B","2013","69","2","214","227","10.1107/S2052519213001772","","","1.4616","neutron","","0.1486","0.1237","","","0.2876","0.3089","","","","","","1.026","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105943","28.725","0.003","27.195","0.003","15.838","0.002","90","","95.92","0.01","90","","12306","2","277","2","277","2","","","","","","","","3","C 1 2 1","C 2y","5","alpha-cyclodextrin undecanol complex (water solvate)","","","- C79.46 H120.12 O73.55 -","- C79.678 H121.054 O74.048 -","- C318.712 H484.216 O296.192 -","4","1","","Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane","A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K","Acta Crystallographica Section B","2013","69","2","214","227","10.1107/S2052519213001772","","","0.9726","synchrotron","","0.0803","0.0794","","","0.2237","0.2264","","","","","","1.237","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105944","28.712","0.003","27.267","0.003","15.79","0.002","90","","95.4","0.01","90","","12307","2","277","2","277","2","","","","","","","","3","C 1 2 1","C 2y","5","alpha-cyclodextrin n-decanol hydrate","","","- C78.5 H86.4 O73.2 -","- C78.53 H86.407 O73.153 -","- C314.12 H345.628 O292.612 -","4","1","","Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane","A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K","Acta Crystallographica Section B","2013","69","2","214","227","10.1107/S2052519213001772","","","0.9726","synchrotron","","0.089","0.0889","","","0.2574","0.2581","","","","","","1.463","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2310735","7.827","0.005","5.218","0.004","5.537","0.003","90","","90","","90.02","0.05","226.1","0.3","90","","90","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.4336 La3.3344 O11.3328 Ti1.5648 -","- Fe0.4336 La3.3344 O11.3328 Ti1.5648 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.031","0.0292","","","0.0431","0.0433","","","","2.7","2.7","2.66","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310736","7.8266","0.0015","5.2203","0.0013","5.5404","0.0011","90","","90","","89.988","0.016","226.37","0.08","150","","150","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.4432 La3.3344 O11.3328 Ti1.556 -","- Fe0.4432 La3.3344 O11.3328 Ti1.556 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0305","0.0287","","","0.0428","0.0431","","","","2.7","2.7","2.66","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310737","7.8295","0.0016","5.2213","0.0014","5.5418","0.0012","90","","90","","89.994","0.017","226.55","0.09","200","","200","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.416 La3.3344 O11.3328 Ti1.5832 -","- Fe0.416 La3.3344 O11.3328 Ti1.5832 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0307","0.0288","","","0.0417","0.042","","","","2.63","2.63","2.59","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310738","7.8339","0.0017","5.2222","0.0015","5.5444","0.0013","90","","90","","90.007","0.017","226.82","0.1","250","","250","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.4304 La3.3344 O11.3328 Ti1.5696 -","- Fe0.4304 La3.3344 O11.3328 Ti1.5696 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0357","0.0332","","","0.0479","0.0481","","","","2.79","2.79","2.72","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310739","7.837","0.0016","5.2237","0.0013","5.5459","0.0012","90","","90","","90.001","0.017","227.04","0.09","293","","293","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.44 La3.3344 O11.3328 Ti1.536 -","- Fe0.44 La3.3344 O11.3328 Ti1.536 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","","0.71069","MoKα","","0.0329","0.0299","","","0.0448","0.0452","","","","2.84","2.84","2.77","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310740","7.8394","0.0015","5.2244","0.0013","5.5468","0.00011","90","","90","","89.997","0.016","227.18","0.07","320","","320","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.464 La3.3344 O11.3328 Ti1.504 -","- Fe0.464 La3.3344 O11.3328 Ti1.504 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","","0.71069","MoKα","","0.037","0.0339","","","0.0498","0.05","","","","2.91","2.91","2.84","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310741","7.8422","0.0016","5.2254","0.0014","5.5484","0.0012","90","","90","","89.998","0.017","227.37","0.09","350","","350","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.4392 La3.3344 O11.3328 Ti1.5616 -","- Fe0.4392 La3.3344 O11.3328 Ti1.5616 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","","","0.0367","0.034","","","0.05","0.0503","","","","2.9","2.9","2.83","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310742","7.821","0.002","5.2697","0.0018","5.5468","0.0018","90","","90","","90.02","0.02","228.61","0.12","90","","90","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe1.0304 La3.4288 O11.4288 Ti1.248 -","- Fe1.0304 La3.4288 O11.4288 Ti1.248 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","","","0.0734","0.0677","","","0.0892","0.09","","","","3.19","3.19","3.09","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310743","7.8248","0.0018","5.2721","0.0014","5.5483","0.0016","90","","90","","90.007","0.017","228.88","0.1","140","","140","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe0.908 La3.4288 O11.4288 Ti1.3792 -","- Fe0.908 La3.4288 O11.4288 Ti1.3792 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0672","0.0622","","","0.0833","0.0841","","","","3.31","3.31","3.22","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310744","7.8267","0.0019","5.2714","0.0016","5.5503","0.0017","90","","90","","90.019","0.017","228.99","0.11","200","","200","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe0.956 La3.4288 O11.4288 Ti1.3304 -","- Fe0.956 La3.4288 O11.4288 Ti1.3304 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0691","0.0635","","","0.0833","0.0841","","","","3.39","3.39","3.29","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310745","7.8302","0.0019","5.2737","0.0016","5.5518","0.0018","90","","90","","90.001","0.018","229.26","0.12","250","","250","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe0.9544 La3.4288 O11.4288 Ti1.34 -","- Fe0.9544 La3.4288 O11.4288 Ti1.34 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0677","0.0625","","","0.0821","0.0829","","","","3.32","3.32","3.22","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310746","7.8367","0.0018","5.2775","0.0014","5.5561","0.0017","90","","90","","90.044","0.017","229.79","0.11","295","","295","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe0.9568 La3.4288 O11.4288 Ti1.3224 -","- Fe0.9568 La3.4288 O11.4288 Ti1.3224 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0684","0.0657","","","0.0893","0.0899","","","","3.28","3.28","3.23","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310747","7.8339","0.0019","5.2752","0.0013","5.552","0.0018","90","","90","","89.99","0.016","229.44","0.11","320","","320","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe0.9048 La3.4288 O11.4288 Ti1.3824 -","- Fe0.9048 La3.4288 O11.4288 Ti1.3824 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0671","0.062","","","0.0829","0.0836","","","","3.35","3.35","3.25","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310748","7.8379","0.0018","5.2768","0.0013","5.5545","0.0014","90","","90","","89.996","0.017","229.73","0.1","350","","350","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe0.9248 La3.4288 O11.4288 Ti1.3544 -","- Fe0.9248 La3.4288 O11.4288 Ti1.3544 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0683","0.0619","","","0.0811","0.0819","","","","3.21","3.21","3.09","","","","has coordinates","203219","2020-10-21","18:00:00",""
"2311256","7.633","0.002","14.455","0.004","16.504","0.004","90","","90","","90","","1821","0.8","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C21 H26 N2 O3 -","- C21 H26 N2 O3 -","- C84 H104 N8 O12 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0273","0.026","","","0.0664","0.0676","","","","","","1.057","","","","has coordinates","245732","2020-10-21","18:00:00",""
"2311257","12.056","0.004","19.225","0.007","6.519","0.002","90","","90","","90","","1511","0.9","100","2","100","2","","","","","","","","3","P 21 21 2","P 2 2ab","18","","","","- C18 H25 O2.5 -","- C18 H25 O2.5 -","- C72 H100 O10 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0267","0.0267","","","0.068","0.068","","","","","","1.104","","","","has coordinates","245733","2020-10-21","18:00:00",""
"2311258","5.094","0.002","7.745","0.002","15.941","0.002","90","","90","","90","","628.9","0.3","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54184","CuKα","","0.0244","0.0243","","","0.0636","0.0636","","","","","","1.143","","","","has coordinates","245734","2020-10-21","18:00:00",""
"2311259","8.54","0.002","11.086","0.002","17.344","0.003","90","","90","","90","","1642","0.6","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H22 N2 -","- C21 H22 N2 -","- C84 H88 N8 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0258","0.0251","","","0.0659","0.0667","","","","","","1.064","","","","has coordinates","245735","2020-10-21","18:00:00",""
"2311260","8.513","0.002","11.527","0.002","17.855","0.004","90","","90","","90","","1752.1","0.6","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H29 N3 -","- C21 H29 N3 -","- C84 H116 N12 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0247","0.0247","","","0.0647","0.0647","","","","","","1.105","","","","has coordinates","245736","2020-10-21","18:00:00",""
"2311261","5.791","0.002","5.944","0.002","12.269","0.002","90","","90","","90","","422.3","0.2","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0217","0.0215","","","0.0594","0.0598","","","","","","1.145","","","","has coordinates","245737","2020-10-21","18:00:00",""
"2311262","11.25751","0.00006","15.43442","0.00009","22.52516","0.00013","90","","90","","90","","3913.82","0.04","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H26 N6 O -","- C19 H26 N6 O -","- C152 H208 N48 O8 -","8","2","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54184","CuKα","","0.041","0.0406","","","0.1107","0.1112","","","","","","1.032","","","","has coordinates,has disorder","245738","2020-10-21","18:00:00",""
"2311263","6.816","0.002","8.446","0.003","21.186","0.007","90","","90","","90","","1219.6","0.7","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H19 N O -","- C14 H19 N O -","- C56 H76 N4 O4 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0277","0.0275","","","0.0684","0.0686","","","","","","1.094","","","","has coordinates","245739","2020-10-21","18:00:00",""
"2311264","8.529","0.002","12.793","0.003","12.018","0.003","90","","94.386","0.011","90","","1307.5","0.5","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C16 H18 N2 -","- C16 H18 N2 -","- C64 H72 N8 -","4","2","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0288","0.0285","","","0.0712","0.0716","","","","","","1.056","","","","has coordinates","245740","2020-10-21","18:00:00",""
"2311265","11.7721","0.0004","11.7721","0.0004","8.0824","0.0003","90","","90","","120","","970.02","0.06","100","2","100","2","","","","","","","","3","P 32","P 32","145","","","","- C16 H18 N2 -","- C16 H18 N2 -","- C48 H54 N6 -","3","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0283","0.0283","","","0.0748","0.0748","","","","","","1.145","","","","has coordinates","245741","2020-10-21","18:00:00",""
"2311266","12.094","0.004","12.094","0.004","8.551","0.003","90","","90","","120","","1083.1","0.6","100","2","100","2","","","","","","","","3","P 31","P 31","144","","","","- C19 H18 N2 -","- C19 H18 N2 -","- C57 H54 N6 -","3","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0319","0.0319","","","0.083","0.083","","","","","","1.1","","","","has coordinates","245742","2020-10-21","18:00:00",""
"2311267","6.0196","0.0002","12.7041","0.0004","21.6151","0.0004","90","","90","","90","","1652.98","0.08","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H22 N2 -","- C21 H22 N2 -","- C84 H88 N8 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0264","0.0262","","","0.0663","0.0665","","","","","","1.082","","","","has coordinates","245743","2020-10-21","18:00:00",""
"2311268","8.695","0.003","10.114","0.003","15.544","0.005","90","","90","","90","","1367","0.8","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C16 H20 N2 O -","- C16 H20 N2 O -","- C64 H80 N8 O4 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0251","0.0251","","","0.0655","0.0656","","","","","","1.106","","","","has coordinates","245744","2020-10-21","18:00:00",""
"2311269","8.414","0.001","13.76","0.002","19.299","0.002","90","","90","","90","","2234.4","0.5","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C25 H31 N O5 -","- C25 H31 N O5 -","- C100 H124 N4 O20 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0251","0.0245","","","0.0606","0.0612","","","","","","1.05","","","","has coordinates","245745","2020-10-21","18:00:00",""
"2311270","11.375","0.003","10.878","0.003","19.501","0.003","90","","104.237","0.011","90","","2338.9","1","100","2","100","2","","","","","","","","2","P 1 21 1","P 2yb","4","","","","- C27 H48 -","- C27 H48 -","- C108 H192 -","4","2","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0286","0.0285","","","0.0743","0.0744","","","","","","1.068","","","","has coordinates","245746","2020-10-21","18:00:00",""
"2311271","11.25467","0.00007","15.43831","0.00008","22.51824","0.00011","90","","90","","90","","3912.61","0.04","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H26 N6 O -","- C19 H26 N6 O -","- C152 H208 N48 O8 -","8","2","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54184","CuKα","","0.0421","0.0411","","","0.1102","0.1113","","","","","","1.031","","","","has coordinates,has disorder","245747","2020-10-21","18:00:00",""